Skip to article frontmatterSkip to article content
Site not loading correctly?

This may be due to an incorrect BASE_URL configuration. See the MyST Documentation for reference.

Nanocrystalline

A 40 Å cubic silicon supercell (~3068 atoms), large crystalline grains with amorphous boundaries.

Orientation refinement

FIRE relaxation

stagebond mean (Å)bond σ (Å)
Voronoi2.3790.124
after orient2.3850.132
after cleanup2.3930.122
after FIRE2.3930.111

MACE-MP0 single point of the final structure: -5.100 eV/atom.

g₃ distribution — after FIRE

Bond length and angle distributions

Silicon Nanocrystalline bond length distributionSilicon Nanocrystalline angle distributionsSilicon Nanocrystalline pairwise g(r)